2-{3-[(2-methoxyphenyl)methyl]-5-(oxan-2-yl)-1H-1,2,4-triazol-1-yl}-4-methylpyridine

• ChemBase ID: 710070
• Molecular Formular: C21H24N4O2
• Molecular Mass: 364.44086
• Monoisotopic Mass: 364.18992603
• SMILES: n1(c(nc(n1)Cc1c(OC)cccc1)C1OCCCC1)c1nccc(c1)C
• Canonical SMILES: COc1ccccc1Cc1nn(c(n1)C1CCCCO1)c1nccc(c1)C
• InChI: InChI=1S/C21H24N4O2/c1-15-10-11-22-20(13-15)25-21(18-9-5-6-12-27-18)23-19(24-25)14-16-7-3-4-8-17(16)26-2/h3-4,7-8,10-11,13,18H,5-6,9,12,14H2,1-2H3
• InChIKey: FQQHNQJYMNJQSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{3-[(2-methoxyphenyl)methyl]-5-(oxan-2-yl)-1H-1,2,4-triazol-1-yl}-4-methylpyridine
• IUPAC Traditional name: 2-{3-[(2-methoxyphenyl)methyl]-5-(oxan-2-yl)-1,2,4-triazol-1-yl}-4-methylpyridine
• Synonyms: 2-[3-(2-methoxybenzyl)-5-(tetrahydro-2H-pyran-2-yl)-1H-1,2,4-triazol-1-yl]-4-methylpyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.287486
• LogD (pH = 7.4): 4.2876363
• Log P: 4.287638
• Molar Refractivity: 105.3825 cm^3
• Polarizability: 39.758205 Å^3
• Polar Surface Area: 62.06 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.74
• LOG S: -4.2
• Polar Surface Area: 62.06 Å^2
• Rotatable Bonds: 5